ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane

C14H25FS — CID 155349060

IUPACditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane
SMILESC=C/C=C\C=C\S(F)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H25FS/c1-8-9-10-11-12-16(15,13(2,3)4)14(5,6)7/h8-12H,1H2,2-7H3/b10-9-,12-11+
InChIKeyORYDUGREUYNBBX-XAZJVICWSA-N
MW244.42 g/mol
LogP5.53
Rot. Bonds3

About ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane

ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane (PubChem CID 155349060) has the molecular formula C14H25FS and a molecular weight of 244.42 g/mol. Its IUPAC name is ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane.

Molecular Properties

Compound Nameditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane
PubChem CID155349060
Molecular FormulaC14H25FS
Molecular Weight244.42 g/mol
Exact Mass244.17
IUPAC Nameditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane
SMILESC=C/C=C\C=C\S(F)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H25FS/c1-8-9-10-11-12-16(15,13(2,3)4)14(5,6)7/h8-12H,1H2,2-7H3/b10-9-,12-11+
InChIKeyORYDUGREUYNBBX-XAZJVICWSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane?
The IUPAC name of ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane (CID 155349060) is ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane.
What is the SMILES notation for ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane?
The canonical SMILES for ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane is C=C/C=C\C=C\S(F)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane?
The InChIKey is ORYDUGREUYNBBX-XAZJVICWSA-N. The full InChI is InChI=1S/C14H25FS/c1-8-9-10-11-12-16(15,13(2,3)4)14(5,6)7/h8-12H,1H2,2-7H3/b10-9-,12-11+.
What are the key properties of ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane?
ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane has a molecular weight of 244.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-fluoro-[(1E,3Z)-hexa-1,3,5-trienyl]-λ4-sulfane is sourced from PubChem (CID 155349060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).